19792050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 16 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 12 12 12 12 13 13 13 14 14 14 16 16 16 18 18 19 19 19 20 20 21 21 21 22 23 23 24 24 25 25 26 27 28 28 28 29 29 30 30 31 31 32 32 32 33 33 35 2 3 6 32 15 16 46 15 17 18 50 17 22 10 34 11 34 11 63 13 17 36 37 19 38 39 15 18 22 20 40 41 42 43 28 44 45 23 24 25 26 27 47 26 48 27 49 29 30 51 52 53 54 55 31 34 33 56 35 57 58 59 60 35 61 62 2 2 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 -0.6713 -0.7684 0.3173 -1.7424 -4.0119 -2.2222 -5.7475 4.7434 3.8487 4.0182 3.4687 -6.3302 -6.8482 -3.4464 -3.1109 -1.2893 -5.2934 -2.4503 -7.9244 0.2101 2.9919 -4.7932 0.9856 0.8254 4.4344 2.3765 2.2162 -8.4725 5.2067 5.0509 6.5955 -0.427 6.4397 4.6081 7.2122 -5.894 -7.1602 -7.2594 -6.0173 -1.6092 -1.7292 -1.5198 -2.8231 -8.7483 -7.5089 -1.1643 -5.1649 0.5181 0.232 -3.0267 2.9661 2.6798 -8.9262 -9.2391 -7.6792 4.466 7.2168 0.5099 -1.2544 -0.3554 6.92 8.2936 3.8915 3.6562 4.3615 2.6128 -0.2214 -0.8936 3.0546 0.7496 1.7279 1.0498 2.6676 2.3096 -1.6027 -1.8847 1.4405 0.1106 -1.5643 -0.5085 2.5438 -2.9702 -1.6059 -1.6844 1.7034 -1.7449 -1.5062 -1.7262 -1.7841 -1.5454 -3.2266 -0.5665 -2.9665 -0.647 4.8629 -3.047 0.7324 -1.8873 -2.5128 -1.3103 -0.9642 -2.194 -2.1876 -2.0144 2.2184 3.3647 -2.6713 -3.9015 0.5072 2.7156 -1.8216 -1.3949 3.5514 -1.8929 -1.465 -2.3214 -4.0071 -3.5566 -3.8821 0.2443 5.3849 5.5747 4.3647 -4.0126 -1.9503 3.5951 -0.9967 -2.2596 -0.8037 0.4582 0.604 -0.5605 0.9128 -0.7499 1.2166 -0.1268 1.042 0.7513 -0.6607 0.7656 0.6134 0.2942 0.7564 0.7758 -0.6492 0.1903 -0.0034 0.9127 1.3414 -1.0575 -0.104 1.2444 -1.1544 -2.044 -0.0396 -0.2692 -0.1403 0.2864 -0.3701 0.1299 -0.3056 1.1807 1.406 -1.0945 -1.3076 1.1391 -0.605 1.2526 1.4017 0.0093 -0.2474 0.0503 1.0372 2.3194 -1.9611 -0.9658 2.1518 -2.1348 -2.46 -2.0125 -2.7223 -0.3217 -0.0892 0.0776 0.2668 1.2541 -0.4985 -0.3832 -0.5176 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 012E00B200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 84.5448 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.049 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11409948 41 18125988611397159007 12107698 1 18335143034216893970 12166972 35 17603596230638762823 12645989 146 18339649940795749550 13402501 40 18338802187402775480 13560911 43 18260833649045192112 13782708 43 18059575732934529071 16067689 302 18266748072589291139 17686467 74 18411699906649610562 18608769 82 18337111142898528280 20721686 56 18335146418118328128 21344244 246 18265050430909230045 221357 26 18337957788463623178 25019877 29 17346321513947129935 350125 39 18337678503862477344 392239 28 18263656073238478041 4017518 198 17616537693100095260 4625314 4 18343865498942281275 508706 21 18117833301145779396 5776283 40 18263381325473256980 6086070 43 17896587406756603198 9555976 147 17560536014581229721 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 672.55 20.41 5.49 1.32 16.33 6.05 0.38 -22.23 3.57 2.57 2.13 1.31 0.2 -1.74 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1427.254 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 378.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 15 52 23 20 50 40 58 21 33 27 38 44 4 41 7 17 5 28 57 8 24 35 31 45 34 10 36 26 39 42 55 37 29 46 49 16 43 30 54 59 11 2 6 53 56 22 13 32 12 14 48 9 25 18 3 51 47 19 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 1.33 10 0.57 11 -0.42 12 0.14 14 -0.14 15 0.41 16 0.51 17 0.48 18 0.5 2 -0.65 20 -0.14 22 0.16 23 -0.15 24 -0.15 26 -0.15 27 -0.15 29 0.05 3 -0.65 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 0.46 35 -0.15 4 -0.87 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.42 51 0.15 52 0.15 56 0.15 57 0.15 6 -0.91 61 0.15 62 0.15 63 0.27 7 -0.62 8 -0.71 9 -0.23 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 donor 1 6 donor 3 4 5 15 cation 3 5 7 17 cation 3 8 9 34 cation 5 8 9 10 11 34 rings 6 20 21 23 24 26 27 rings 6 25 29 30 31 33 35 rings 6 5 7 14 15 17 22 rings 35 0 0 0 0 0 0 0 1 12